2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide

C33H36FN7O4 — CID 3190179

About 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 3190179) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 3190179
• Molecular Formula: C33H36FN7O4
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
• SMILES: CN(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C33H36FN7O4/c1-39(2)27-15-11-23(12-16-27)31(33(43)35-26-6-4-3-5-7-26)40(19-22-8-17-28-29(18-22)45-21-44-28)30(42)20-41-37-32(36-38-41)24-9-13-25(34)14-10-24/h8-18,26,31H,3-7,19-21H2,1-2H3,(H,35,43)
• InChIKey: MWMWGSWKUFSHHY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide (CID 3190179) is 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is MWMWGSWKUFSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-39(2)27-15-11-23(12-16-27)31(33(43)35-26-6-4-3-5-7-26)40(19-22-8-17-28-29(18-22)45-21-44-28)30(42)20-41-37-32(36-38-41)24-9-13-25(34)14-10-24/h8-18,26,31H,3-7,19-21H2,1-2H3,(H,35,43).

What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide?

2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 613.69 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 3190179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).